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BioLiP

PDB CCD ID: Q9V
Number of entries in BioLiP: 2
Chemical formula: C13 H17 N7 O3 S2
InChI: InChI=1S/C13H17N7O3S2/c1-7(21)14-10-16-18-12(24-10)20-5-3-9(4-6-20)23-13-19-17-11(25-13)15-8(2)22/h9H,3-6H2,1-2H3,(H,14,16,21)(H,15,17,22)
InChIKey: UTGXSPFIBVKMDL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)Nc1nnc(s1)N2CCC(CC2)Oc3nnc(s3)NC(=O)C
ACDLabs 12.01C2C(CCN(c1nnc(NC(C)=O)s1)C2)Oc3nnc(NC(C)=O)s3
CACTVS 3.385CC(=O)Nc1sc(OC2CCN(CC2)c3sc(NC(C)=O)nn3)nn1
Name:N-[5-(4-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]oxy}piperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide
ChEMBL: CHEMBL3771046
ZINC: ZINC000653694236
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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